A Data on molecular docking of Sulfamoyl phenyl derivatives on diabetic targeted human DPP-4 enzyme

Type 2 diabetes mellitus endures a significant worldwide health burden, requiring effective and innovative treatment strategies. Dipeptidyl peptidase-4 (DPP-4) inhibitors have gained importance as therapeutic agents because they improve blood glucose control by stabilizing incretin hormones. The present study employs molecular docking simulations to evaluate the binding interactions between DPP-4 (PDB ID: 2OQV) and a series of synthesized 4-N-acetylsulfamoylphenyl, 4-N-pyrimidin-2-ylsulfamoyl phenyl, 4-N-5-methylisoxazol-4-yl sulfamoyl phenyl and N-4-sulfamoylphenyl derivatives. Docking analysis demonstrated favourable binding affinities, with scores ranging from -7.0 to -9.0 kcal/mol. Among the evaluated compounds, derivatives SULF24 exhibited the highest binding affinity (-9.0 kcal/mol), forming stable interactions with critical active site residues, including PRO:510, THR:565, VAL:558, LYS:512, ARG:560, ILE:529, thereby suggesting strong inhibitory potential. The remaining derivatives also displayed consistent interaction patterns within the enzymes binding pocket, further supporting their potential biological relevance. The observed molecular interactions and docking energetics underscore the potential of these sulfamoyl derivatives as promising lead molecule for further essay studies to optimized and validated these compounds, the development of advanced antidiabetic drugs.

2型糖尿病（Type 2 diabetes mellitus）造成了全球范围内显著的健康负担，亟需高效且创新的治疗策略。二肽基肽酶-4（Dipeptidyl peptidase-4, DPP-4）抑制剂作为治疗药物已获得广泛重视，其可通过稳定肠促胰岛素激素改善血糖控制。本研究采用分子对接模拟（molecular docking simulations）技术，评估了DPP-4（蛋白质数据库编号：2OQV, PDB ID: 2OQV）与一系列合成得到的4-N-乙酰磺胺酰基苯基、4-N-嘧啶-2-基磺胺酰基苯基、4-N-5-甲基异恶唑-4-基磺胺酰基苯基以及N-4-磺胺酰基苯基衍生物之间的结合相互作用。对接分析结果显示，各化合物均展现出良好的结合亲和力，结合能分值介于-7.0至-9.0千卡每摩尔（kcal/mol）之间。在所评估的化合物中，衍生物SULF24的结合亲和力最高（-9.0 kcal/mol），可与PRO:510、THR:565、VAL:558、LYS:512、ARG:560、ILE:529等关键活性位点残基形成稳定相互作用，提示其具备较强的抑制潜力。其余衍生物同样在酶结合口袋中呈现出一致的相互作用模式，进一步佐证了其潜在的生物学相关性。本研究观察到的分子相互作用与对接能量特征，凸显了这类磺胺酰基衍生物作为潜在先导化合物的开发潜力，可为后续开展实验研究以优化并验证此类化合物、开发新一代抗糖尿病药物（antidiabetic drugs）提供支撑。